CID 215971

Brn 1161883

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₃S

SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1SCCN3CCOCC3

InChI

InChI=1S/C14H18N4O3S/c1-16-13-3-2-11(18(19)20)10-12(13)15-14(16)22-9-6-17-4-7-21-8-5-17/h2-3,10H,4-9H2,1H3

InChIKey

SHKYBBFCTRLICI-UHFFFAOYSA-N

Compound name

4-[2-(1-methyl-5-nitrobenzimidazol-2-yl)sulfanylethyl]morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.10995 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.117226	170.9
[M+Na]+	345.099168	177.8
[M-H]-	321.102674	175.3
[M+NH4]+	340.143773	182.3
[M+K]+	361.073108	170.3
[M+H-H2O]+	305.107210	166.5
[M+HCOO]-	367.108151	184.5
[M+CH3COO]-	381.123801	199.4
[M+Na-2H]-	343.084616	175.2
[M]+	322.10940142	171.6
[M]-	322.11049858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.